(1S)-1-[1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]ethanol

C₂₁H₃₅N₅O₅Si — CID 152529185

About (1S)-1-[1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]ethanol

(1S)-1-[1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]ethanol (PubChem CID 152529185) has the molecular formula C₂₁H₃₅N₅O₅Si and a molecular weight of 465.63 g/mol. Its IUPAC name is (1S)-1-[1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]ethanol.

Molecular Properties

• Compound Name: (1S)-1-[1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]ethanol
• PubChem CID: 152529185
• Molecular Formula: C₂₁H₃₅N₅O₅Si
• Molecular Weight: 465.63 g/mol
• Exact Mass: 465.24
• IUPAC Name: (1S)-1-[1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]ethanol
• SMILES: C[C@H](O)c1nn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)c2ncnc(N)c12
• InChI: InChI=1S/C21H35N5O5Si/c1-11(27)14-13-17(22)23-10-24-18(13)26(25-14)19-16-15(30-21(5,6)31-16)12(29-19)9-28-32(7,8)20(2,3)4/h10-12,15-16,19,27H,9H2,1-8H3,(H2,22,23,24)/t11-,12+,15+,16+,19+/m0/s1
• InChIKey: YJEFALSHISFFJM-NSDPQSHHSA-N
• XLogP: 2.90
• TPSA: 126.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.63
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]ethanol?

The IUPAC name of (1S)-1-[1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]ethanol (CID 152529185) is (1S)-1-[1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]ethanol.

What is the SMILES notation for (1S)-1-[1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]ethanol?

The canonical SMILES for (1S)-1-[1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]ethanol is C[C@H](O)c1nn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)c2ncnc(N)c12.

What is the InChIKey of (1S)-1-[1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]ethanol?

The InChIKey is YJEFALSHISFFJM-NSDPQSHHSA-N. The full InChI is InChI=1S/C21H35N5O5Si/c1-11(27)14-13-17(22)23-10-24-18(13)26(25-14)19-16-15(30-21(5,6)31-16)12(29-19)9-28-32(7,8)20(2,3)4/h10-12,15-16,19,27H,9H2,1-8H3,(H2,22,23,24)/t11-,12+,15+,16+,19+/m0/s1.

What are the key properties of (1S)-1-[1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]ethanol?

(1S)-1-[1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]ethanol has a molecular weight of 465.63 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]ethanol is sourced from PubChem (CID 152529185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152529185 — identifiers, structure, computed properties (public domain)

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